Receptor
PDB id Resolution Class Description Source Keywords
1S5P 1.96 Å EC: 3.5.1.- STRUCTURE AND SUBSTRATE BINDING PROPERTIES OF COBB, A SIR2 HOMOLOG PROTEIN DEACETYLASE FROM ESCHERICIA COLI. ESCHERICHIA COLI PROTEIN DEACETYLASE SIR2 HOMOLOGUE HYDROLASE
Ref.: STRUCTURE AND SUBSTRATE BINDING PROPERTIES OF COBB, A SIR2 HOMOLOG PROTEIN DEACETYLASE FROM ESCHERICIA COLI. J.MOL.BIOL. V. 337 731 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS GLY GLY ALA ALY ARG HIS ARG B:12;
 Valid;
 none;
 Kd = 0.44 uM
954.129 n/a O=C([...
ZN A:1001;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S5P 1.96 Å EC: 3.5.1.- STRUCTURE AND SUBSTRATE BINDING PROPERTIES OF COBB, A SIR2 HOMOLOG PROTEIN DEACETYLASE FROM ESCHERICIA COLI. ESCHERICHIA COLI PROTEIN DEACETYLASE SIR2 HOMOLOGUE HYDROLASE
Ref.: STRUCTURE AND SUBSTRATE BINDING PROPERTIES OF COBB, A SIR2 HOMOLOG PROTEIN DEACETYLASE FROM ESCHERICIA COLI. J.MOL.BIOL. V. 337 731 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
4 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
5 1M2K - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
6 1M2J - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
7 1M2G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
8 1ICI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1M2H - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
10 6EQS - BV8 C47 H63 N11 O19 P2 S CC(C)NC(=O....
11 2NYR - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
12 6LJN - HIS PHE SER LYS SIN MCM n/a n/a
13 6LJK - BE2 SER ALA ILE LYS SER NIY GLY SET GUA n/a n/a
14 6LJM - SER LEU GLY LYS SIN MCM n/a n/a
15 4G1C - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
16 6FLG Ki = 30.1 nM GZB VAL LEU DQK GLU TYR GLY VAL n/a n/a
17 6ENX - BJW C48 H64 N10 O19 P2 S CC(C)NC(=O....
18 6EO0 - BVT C47 H63 N11 O19 P2 S CC(C)NC(=O....
19 4UTV Kd = 8.2 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
20 1S7G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
21 1YC2 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LYS GLY GLY ALA ALY ARG HIS ARG; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS GLY GLY ALA ALY ARG HIS ARG 1 1
2 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.821138 0.965517
3 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.581395 0.948276
4 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.544828 0.873016
5 THR SER ARG HIS LYS ALY LEU MET ALA 0.527027 0.811594
6 ARG HIS LYS FDL 0.524138 0.743243
7 ALA LYS PHE ARG HIS ASP 0.522059 0.868852
8 GLY ALA ARG ALA HIS SER SER 0.519084 0.873016
9 LYS HIS LYS 0.508772 0.793103
10 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.506849 0.84375
11 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.503448 0.887097
12 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.503356 0.830769
13 ARG HIS LYS ALY LEU MET PHE LYS 0.503311 0.815385
14 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.496689 0.870968
15 ACE ARG HIS LYS ALY MCM 0.483444 0.733333
16 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.480263 0.809524
17 ACE ARG HIS ALY ALY MCM 0.479167 0.743243
18 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.471698 0.830769
19 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.468966 0.85
20 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.462069 0.828125
21 LYS SER HIS GLN GLU 0.458647 0.746032
22 LYS ARG LYS 0.45614 0.724138
23 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.452229 0.808824
24 LYS ARG ARG ARG HIS PRO SER GLY 0.447368 0.768116
25 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.44375 0.870968
26 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.440252 0.857143
27 ALA HIS ALA LYS ALA 0.4375 0.793103
28 THR ASP HIS GLY ALA GLU 0.437037 0.793651
29 LYS ARG ARG ARG HIS PRO SER 0.430464 0.776119
30 ALA ARG M3L SER THR GLY GLY ALY 0.428571 0.671233
31 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.427632 0.777778
32 ALA ARG MLZ SER THR GLY GLY ALY 0.425676 0.731343
33 ALA ARG MLY SER THR GLY GLY ALY 0.425676 0.690141
34 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.424837 0.870968
35 ASP ALA GLU PHE ARG HIS ASP SER 0.423841 0.852459
36 GLY LEU GLY ALY GLY GLY ALA ALY ALA 0.422222 0.666667
37 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.418182 0.808824
38 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.417647 0.833333
39 HIS HIS ALA SER PRO ARG LYS 0.416149 0.753623
40 ALA ILE LEU HIS ARG LEU LEU GLN 0.416107 0.836066
41 ARG ARG GLU VAL HIS THR TYR TYR 0.415094 0.782609
42 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.414013 0.850746
43 GLY GLY ARG LYS LYS TYR LYS LEU 0.412587 0.753846
44 GLY GLY LYS LYS LYS TYR ARG LEU 0.412587 0.753846
45 GLY GLY LYS LYS ARG TYR LYS LEU 0.412587 0.753846
46 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.411392 0.830769
47 GLU LYS VAL HIS VAL GLN 0.411348 0.830508
48 GLN GLY HIS GLY GLU 0.410853 0.810345
49 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.410256 0.705882
50 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.409938 0.777778
51 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.409639 0.835821
52 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.407186 0.808824
53 HIS MET THR GLU VAL VAL ARG HIS CYS 0.401235 0.797101
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS GLY GLY ALA ALY ARG HIS ARG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S5P; Ligand: LYS GLY GLY ALA ALY ARG HIS ARG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1s5p.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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